luigibonati mlcolvar issues

luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

MIT License

89 stars 24 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Improve transform tutorial coverage

#158 EnricoTrizio closed 3 weeks ago
1
Doc minor fixes

#157 EnricoTrizio closed 3 weeks ago
1
Fixed deltaF bug

#156 EnricoTrizio closed 1 month ago
1
Update to latest micromamba

#155 EnricoTrizio opened 1 month ago
0
Multiple dataset doc issue

#154 EnricoTrizio closed 3 weeks ago
0
Numpy 2 support

#153 EnricoTrizio opened 1 month ago
0
Numpy 2 update temporary fixes

#152 EnricoTrizio closed 1 month ago
1
Committor updates

#151 EnricoTrizio closed 1 month ago
1
Add utils for computing and plotting deltaGs

#150 EnricoTrizio opened 3 months ago
0
Add link to latest doc to readme

#149 EnricoTrizio closed 3 weeks ago
0
Missing transform tutorials

#148 EnricoTrizio closed 3 weeks ago
0
Add SequentialTransform

#147 EnricoTrizio closed 4 months ago
1
Test PyPI version via CI

#146 luigibonati closed 4 months ago
2
Improvement committor module

#145 EnricoTrizio closed 4 months ago
1
Bugfixes v1.1.1

#144 luigibonati closed 4 months ago
2
The code is not compatible with torch 2.3, but is set to require the latest torch

#143 Alexander-the-Evil closed 4 months ago
5
Register TDA target parameters as loss module buffers

#142 recisic closed 4 months ago
1
Link to documentation in README

#141 recisic closed 4 months ago
1
Multiple preprocessing transforms wrapped in sequential failing in training

#140 EnricoTrizio closed 4 months ago
1
Initialize committor masses

#139 EnricoTrizio closed 4 months ago
0
Set default activation of committor model back to tanh

#138 EnricoTrizio closed 4 months ago
0
Committor doc

#137 EnricoTrizio closed 4 months ago
0
Remove underscore in activation functions

#136 EnricoTrizio opened 5 months ago
0
Make last layer activation of committor an explicit block

#135 EnricoTrizio closed 5 months ago
3
linear activation function gives errors

#134 EnricoTrizio closed 4 months ago
2
Bug fix transform and committor

#133 EnricoTrizio closed 5 months ago
1
Add committor code

#132 EnricoTrizio closed 5 months ago
1
Minor bugs fix May '24

#131 EnricoTrizio closed 5 months ago
1
CI tests running on MacOS-13 and not MacOS-latest

#130 EnricoTrizio opened 6 months ago
0
Fix issues in CI

#129 EnricoTrizio closed 6 months ago
2
CI are failing to due to out of memory issue

#128 luigibonati closed 6 months ago
2
I am having a set of features which includes RMSD, RMSF, SASA, (x,y,z) co-ordinates, RoG, Avg H-Bonds formed over the simulation in a seperate set of dataframes.

#127 vishnuthumpudi opened 6 months ago
1
Can not compile some models to torchscripts with torch verion 2.

#126 jintuzhang closed 1 month ago
2
I am using GROMACS as a molecular dynamics simulation tool and planning to use either MDAnalysis or mdtraj for analyzing collective variables. My question is whether these libraries support reading .xtc or .trr trajectory files generated from GROMACS simulations for identification of collective variables.

#125 vishnu-thumpudi2108 closed 6 months ago
1
Extension of transform module

#124 EnricoTrizio closed 5 months ago
1
created a new class for SimulAELDA

#123 charlotte-chaps closed 7 months ago
3
wrong PLUMED input example in tutorials

#122 EnricoTrizio closed 5 months ago
1
Remove scipy version requirement from pyproject

#121 andrrizzi closed 8 months ago
1
Interpretability module: sparse linear models via LASSO

#120 luigibonati closed 4 months ago
2
Bug fix in nn.feedforward

#119 EnricoTrizio closed 9 months ago
3
Dropout does not work

#118 geraseva closed 9 months ago
1
Fix device issue checkpoint test

#117 EnricoTrizio closed 9 months ago
1
Fix bug in lr scheduler configure

#116 EnricoTrizio closed 9 months ago
1
Setting scheduler crashes

#115 andrrizzi closed 9 months ago
0
Fix DeepLDA regularization

#114 luigibonati closed 10 months ago
1
Fix #103: CVs cannot be loaded from checkpoint

#113 andrrizzi closed 10 months ago
1
add sensitivity tutorial to doc

#112 luigibonati closed 10 months ago
0
Add lr_scheduler options

#111 EnricoTrizio closed 10 months ago
1
Fix bug unrepresented state.

#110 andrrizzi closed 10 months ago
1
remove version check on scipy

#109 luigibonati closed 10 months ago
1